3-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide

C16H20N4OS — CID 5137521

IUPAC3-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide
SMILESCOc1cccc(Cc2nn(C(N)=S)c3c2CCCCN3)c1
InChIInChI=1S/C16H20N4OS/c1-21-12-6-4-5-11(9-12)10-14-13-7-2-3-8-18-15(13)20(19-14)16(17)22/h4-6,9,18H,2-3,7-8,10H2,1H3,(H2,17,22)
InChIKeyYZOCDFNGHFDQTM-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.32
Rot. Bonds3

About 3-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide

3-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide (PubChem CID 5137521) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is 3-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide.

Molecular Properties

Compound Name3-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide
PubChem CID5137521
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name3-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide
SMILESCOc1cccc(Cc2nn(C(N)=S)c3c2CCCCN3)c1
InChIInChI=1S/C16H20N4OS/c1-21-12-6-4-5-11(9-12)10-14-13-7-2-3-8-18-15(13)20(19-14)16(17)22/h4-6,9,18H,2-3,7-8,10H2,1H3,(H2,17,22)
InChIKeyYZOCDFNGHFDQTM-UHFFFAOYSA-N
XLogP2.32
TPSA65.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide
CID 5027383
1-(2-methoxyphenyl)-3-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4664770
1-(2,4-difluorophenyl)-3-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5112174
3-(2,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide
CID 3880317
1-(3-bromophenyl)-3-[(3-methoxyphenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3896853
1-(2,4-dichlorophenyl)-3-[(4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3992390
3-pyridin-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide
CID 3959320
3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide
CID 5158976
1-(2,3-dimethylphenyl)-3-[(4-methoxyphenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4007186
1-(4-fluorophenyl)-3-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4270840
3-[(4-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5107006
1-(2-methoxyphenyl)-3-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4018458

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide?
The IUPAC name of 3-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide (CID 5137521) is 3-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide.
What is the SMILES notation for 3-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide?
The canonical SMILES for 3-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide is COc1cccc(Cc2nn(C(N)=S)c3c2CCCCN3)c1.
What is the InChIKey of 3-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide?
The InChIKey is YZOCDFNGHFDQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-21-12-6-4-5-11(9-12)10-14-13-7-2-3-8-18-15(13)20(19-14)16(17)22/h4-6,9,18H,2-3,7-8,10H2,1H3,(H2,17,22).
What are the key properties of 3-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide?
3-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide has a molecular weight of 316.43 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide is sourced from PubChem (CID 5137521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).